N-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazin-2-yl]oxycyclobutyl]-1,3-benzothiazol-2-amine

C19H21N5O3S2 — CID 58548529

IUPACN-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazin-2-yl]oxycyclobutyl]-1,3-benzothiazol-2-amine
SMILESO=S1(=O)CCN(c2nccnc2OC2CC(Nc3nc4ccccc4s3)C2)CC1
InChIInChI=1S/C19H21N5O3S2/c25-29(26)9-7-24(8-10-29)17-18(21-6-5-20-17)27-14-11-13(12-14)22-19-23-15-3-1-2-4-16(15)28-19/h1-6,13-14H,7-12H2,(H,22,23)
InChIKeyHSHWAUPSRKDELU-UHFFFAOYSA-N
MW431.54 g/mol
LogP2.34
Rot. Bonds5

About N-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazin-2-yl]oxycyclobutyl]-1,3-benzothiazol-2-amine

N-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazin-2-yl]oxycyclobutyl]-1,3-benzothiazol-2-amine (PubChem CID 58548529) has the molecular formula C19H21N5O3S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is N-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazin-2-yl]oxycyclobutyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazin-2-yl]oxycyclobutyl]-1,3-benzothiazol-2-amine
PubChem CID58548529
Molecular FormulaC19H21N5O3S2
Molecular Weight431.54 g/mol
Exact Mass431.11
IUPAC NameN-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazin-2-yl]oxycyclobutyl]-1,3-benzothiazol-2-amine
SMILESO=S1(=O)CCN(c2nccnc2OC2CC(Nc3nc4ccccc4s3)C2)CC1
InChIInChI=1S/C19H21N5O3S2/c25-29(26)9-7-24(8-10-29)17-18(21-6-5-20-17)27-14-11-13(12-14)22-19-23-15-3-1-2-4-16(15)28-19/h1-6,13-14H,7-12H2,(H,22,23)
InChIKeyHSHWAUPSRKDELU-UHFFFAOYSA-N
XLogP2.34
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazin-2-yl]oxycyclobutyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazin-2-yl]oxycyclobutyl]-1,3-benzothiazol-2-amine (CID 58548529) is N-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazin-2-yl]oxycyclobutyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazin-2-yl]oxycyclobutyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazin-2-yl]oxycyclobutyl]-1,3-benzothiazol-2-amine is O=S1(=O)CCN(c2nccnc2OC2CC(Nc3nc4ccccc4s3)C2)CC1.
What is the InChIKey of N-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazin-2-yl]oxycyclobutyl]-1,3-benzothiazol-2-amine?
The InChIKey is HSHWAUPSRKDELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S2/c25-29(26)9-7-24(8-10-29)17-18(21-6-5-20-17)27-14-11-13(12-14)22-19-23-15-3-1-2-4-16(15)28-19/h1-6,13-14H,7-12H2,(H,22,23).
What are the key properties of N-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazin-2-yl]oxycyclobutyl]-1,3-benzothiazol-2-amine?
N-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazin-2-yl]oxycyclobutyl]-1,3-benzothiazol-2-amine has a molecular weight of 431.54 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazin-2-yl]oxycyclobutyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 58548529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).